1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

C107H114N16O21 — CID 159575681

IUPAC1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ccncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1.Cc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H29N5O5.C27H28N4O5.C27H29N3O6.C26H28N4O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2;1-16-4-3-5-18(10-16)11-29-26(34)25-19(12-28-15-30-25)13-31(14-24(32)33)23-9-8-20-17(2)21(27(35)36)6-7-22(20)23;1-17-11-20(7-8-23(17)27(34)35)18(2)30(16-25(31)32)15-21-14-28-10-9-24(21)26(33)29-13-19-5-4-6-22(12-19)36-3;1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36);3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36);4-12,14,18H,13,15-16H2,1-3H3,(H,29,33)(H,31,32)(H,34,35);4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34)/t;;18-;/m..0./s1
InChIKeyMIJJIWRXIJPGGA-ZXMHYBDCSA-N
MW1960.18 g/mol
LogP12.38
Rot. Bonds41

About 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid

1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (PubChem CID 159575681) has the molecular formula C107H114N16O21 and a molecular weight of 1960.18 g/mol. Its IUPAC name is 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
PubChem CID159575681
Molecular FormulaC107H114N16O21
Molecular Weight1960.18 g/mol
Exact Mass1958.83
IUPAC Name1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2ccncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1.Cc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1
InChIInChI=1S/C27H29N5O5.C27H28N4O5.C27H29N3O6.C26H28N4O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2;1-16-4-3-5-18(10-16)11-29-26(34)25-19(12-28-15-30-25)13-31(14-24(32)33)23-9-8-20-17(2)21(27(35)36)6-7-22(20)23;1-17-11-20(7-8-23(17)27(34)35)18(2)30(16-25(31)32)15-21-14-28-10-9-24(21)26(33)29-13-19-5-4-6-22(12-19)36-3;1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36);3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36);4-12,14,18H,13,15-16H2,1-3H3,(H,29,33)(H,31,32)(H,34,35);4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34)/t;;18-;/m..0./s1
InChIKeyMIJJIWRXIJPGGA-ZXMHYBDCSA-N
XLogP12.38
TPSA531.24 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.18
LogP ≤ 512.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid with MolForge

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Related Compounds

(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 72392203
1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25004937
1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25004938
1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25007506
1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25007507
4-[[Carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]methyl]-2-methylbenzoic acid
CID 25007859
1-{[6-(3-Methoxy-benzylcarbamoyl)-pyrimidin-4-ylmethyl]-amino}-4-methyl-indan-5-carboxylic acid tert-butyl ester
CID 68874934
1-{[6-(3-Methoxy-benzylcarbamoyl)-pyrimidin-4-ylmethyl]-amino)-4-methyl-indan-5-carboxylic acid
CID 69266231
4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70310312
2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
CID 71123235
4-[[[4-[(3-Methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid
CID 71123268

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid (CID 159575681) is 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is COc1cccc(CNC(=O)c2ccncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(C)=O)Cc2ccc(C(=O)O)c(C)c2)c1.COc1cccc(CNC(=O)c2ncncc2CN(CC(N)=O)C2CCc3c2ccc(C(=O)O)c3C)c1.Cc1cccc(CNC(=O)c2ncncc2CN(CC(=O)O)C2CCc3c2ccc(C(=O)O)c3C)c1.
What is the InChIKey of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
The InChIKey is MIJJIWRXIJPGGA-ZXMHYBDCSA-N. The full InChI is InChI=1S/C27H29N5O5.C27H28N4O5.C27H29N3O6.C26H28N4O5/c1-16-20-8-9-23(22(20)7-6-21(16)27(35)36)32(14-24(28)33)13-18-12-29-15-31-25(18)26(34)30-11-17-4-3-5-19(10-17)37-2;1-16-4-3-5-18(10-16)11-29-26(34)25-19(12-28-15-30-25)13-31(14-24(32)33)23-9-8-20-17(2)21(27(35)36)6-7-22(20)23;1-17-11-20(7-8-23(17)27(34)35)18(2)30(16-25(31)32)15-21-14-28-10-9-24(21)26(33)29-13-19-5-4-6-22(12-19)36-3;1-17-9-20(7-8-23(17)26(33)34)14-30(13-18(2)31)15-21-12-27-16-29-24(21)25(32)28-11-19-5-4-6-22(10-19)35-3/h3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H2,28,33)(H,30,34)(H,35,36);3-7,10,12,15,23H,8-9,11,13-14H2,1-2H3,(H,29,34)(H,32,33)(H,35,36);4-12,14,18H,13,15-16H2,1-3H3,(H,29,33)(H,31,32)(H,34,35);4-10,12,16H,11,13-15H2,1-3H3,(H,28,32)(H,33,34)/t;;18-;/m..0./s1.
What are the key properties of 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid?
1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid has a molecular weight of 1960.18 g/mol, XLogP of 12.38, 41 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-oxoethyl)-[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[(1S)-1-[carboxymethyl-[[4-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]methyl]amino]ethyl]-2-methylbenzoic acid;1-[carboxymethyl-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;4-[[[4-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 159575681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).